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Page 8 of 16 Lu et al. J Mater Inf 2024;4:31 https://dx.doi.org/10.20517/jmi.2024.65
Figure 4. (A) The Charge density difference for Fe@C N-NCM and (B) Nb@C N-NCM, with yellow and blue regions representing
2 2
3
electron accumulation and depletion, respectively. The isosurface level is set at 0.0003 e/Å ; (C, D) PDOS for N adsorption on
2
Fe@C N-NCM and Nb@C N-NCM. NCM: N-heterocyclic carbene nanomaterial; PDOS: Projected density of states.
2 2
Figure 5. (A) Second and third step screening results of TM@C N-NCM, based on the ΔG for *N → *NNH and *NH → *NH . The
2 2 2 3
yellow-shaded region in the lower-left contains the materials that passed both criteria; (B) Close-up view of the yellow-shaded region.
TM@C N-NCM: Transition metals into a two-dimensional C N-based nanomaterial.
2 2
